2-[(5-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid

• ChemBase编号: 478743
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(c2cc(F)ccc2)CCCC1)Cc1cnc(nc1)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1ncc(cn1)CN1CCCCC1c1cccc(c1)F)C
• InChI: InChI=1S/C19H23FN4O2/c1-23(13-18(25)26)19-21-10-14(11-22-19)12-24-8-3-2-7-17(24)15-5-4-6-16(20)9-15/h4-6,9-11,17H,2-3,7-8,12-13H2,1H3,(H,25,26)
• InChIKey: ITMCWAHJKAMMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
• IUPAC传统名: [(5-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
• 别名: N-(5-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}pyrimidin-2-yl)-N-methylglycine

理论计算性质

JChem

• Acid pKa: 3.0552669
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30679342
• LogD (pH = 7.4): 0.075701565
• Log P: 0.30709365
• 摩尔折射率: 98.3654 cm^3
• 极化性: 36.83467 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -6.21
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6